1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one

C21H24ClNO6S — CID 90594958

IUPAC1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(OC)c(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)c1
InChIInChI=1S/C21H24ClNO6S/c1-27-15-10-19(28-2)18(20(11-15)29-3)8-9-21(24)23-12-17(13-23)30(25,26)16-6-4-14(22)5-7-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3
InChIKeyRLYGMWFEFUONFU-UHFFFAOYSA-N
MW453.94 g/mol
LogP2.98
Rot. Bonds8

About 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one (PubChem CID 90594958) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
PubChem CID90594958
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(OC)c(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)c1
InChIInChI=1S/C21H24ClNO6S/c1-27-15-10-19(28-2)18(20(11-15)29-3)8-9-21(24)23-12-17(13-23)30(25,26)16-6-4-14(22)5-7-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3
InChIKeyRLYGMWFEFUONFU-UHFFFAOYSA-N
XLogP2.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
3-(4-chlorophenyl)sulfonyl-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 90595136
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
N-[2-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 90594984
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593432
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 90594935
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one (CID 90594958) is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one is COc1cc(OC)c(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one?
The InChIKey is RLYGMWFEFUONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-27-15-10-19(28-2)18(20(11-15)29-3)8-9-21(24)23-12-17(13-23)30(25,26)16-6-4-14(22)5-7-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one?
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one has a molecular weight of 453.94 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 90594958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).